ethyl 2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetate

• ChemBase ID: 38059
• Molecular Formular: C8H10BrN3O4
• Molecular Mass: 292.0867
• Monoisotopic Mass: 290.98546782
• SMILES: c1(c(c(n(n1)CC(=O)OCC)C)Br)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)Cn1nc(c(c1C)Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H10BrN3O4/c1-3-16-6(13)4-11-5(2)7(9)8(10-11)12(14)15/h3-4H2,1-2H3
• InChIKey: OZTZXCSOJKMYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate
• Synonyms: Ethyl (4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-acetate

Database IDs

• MDL Number: MFCD00682561
• PubChem SID: 161001366
• PubChem CID: 771924

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8845469
• LogD (pH = 7.4): 1.8845469
• Log P: 1.8845469
• Molar Refractivity: 70.9744 cm^3
• Polarizability: 22.1812 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false